(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3-methylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 626958
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(ccc1)C)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H33N3O3/c1-17(2)28-15-21(27-14-20-6-4-5-18(3)11-20)13-22(28)25(29)26-10-9-19-7-8-23-24(12-19)31-16-30-23/h4-8,11-12,17,21-22,27H,9-10,13-16H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: TYDKTZJLULBUEG-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3-methylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(3-methylbenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14001223
• LogD (pH = 7.4): 1.6317978
• Log P: 3.5282862
• Molar Refractivity: 121.7836 cm^3
• Polarizability: 47.939327 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -3.3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7